Pangu Molecule Optimizer: C22H27ClF2O5

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

Optimized 10

C[C@@H]1C[C@H]2[C@@H]3C(=O)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

C21H24ClFO6

MolWeight

426.12

TPSA

111.9

logP

1.57

QED

0.61

SAscore

5.14

Similarity

0.68

Cc1ccc(C(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C(Cl)=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1Cl

C28H30Cl2F2O4

MolWeight

538.15

TPSA

74.6

logP

5.39

QED

0.47

SAscore

4.93

Similarity

0.68

C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)NC1=O

C20H24ClF2NO3

MolWeight

399.14

TPSA

66.4

logP

2.37

QED

0.66

SAscore

5.18

Similarity

0.62

C[CH]C[C@H]1[C@@H]2C[C@H](F)C3=CC(=O)C(Cl)=C[C@]3(C)[C@@]2(F)[C@@H](O)C[C@]1(C)C(=O)O

C20H24ClF2O4

MolWeight

401.13

TPSA

74.6

logP

2.98

QED

0.75

SAscore

5.2

Similarity

0.6

C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C(=O)N21

C17H18ClF2NO3

MolWeight

357.09

TPSA

57.61

logP

1.59

QED

0.72

SAscore

5.19

Similarity

0.51

C[CH]C[C@H]1[C@@H]2C[C@H](F)C3=CC(=O)C(Cl)=C[C@]3(C)[C@@]2(F)[C@@H](O)C(=O)N1CC(=O)O

C19H21ClF2NO5

MolWeight

416.11

TPSA

94.91

logP

1.68

QED

0.73

SAscore

5.17

Similarity

0.46

C[CH]C[C@@H]1C(C(=O)O)=C(O)[C@@]2(F)[C@H]1C[C@H](F)C1=CC(=O)C(Cl)=C[C@@]12C

C18H18ClF2O4

MolWeight

371.09

TPSA

74.6

logP

2.67

QED

0.79

SAscore

5.13

Similarity

0.44

C[CH]C[C@H]1[C@@H]2C[C@H](F)C3=CC(=O)C(Cl)=C[C@]3(C)[C@@]2(F)C(=O)C1(C)C

C19H22ClF2O2

MolWeight

355.13

TPSA

34.14

logP

3.17

QED

0.73

SAscore

5.2

Similarity

0.43

C[C@@H]1C[CH][C@@H]2C[C@H](F)C3=CC(=O)C(Cl)=C[C@]3(C)[C@]12O

C15H17ClFO2

MolWeight

283.09

TPSA

37.3

logP

2.18

QED

0.74

SAscore

5.13

Similarity

0.43

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1

C20H26ClFO2

MolWeight

352.16

TPSA

37.3

logP

4.08

QED

0.7

SAscore

4.97

Similarity

0.43

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	444.9	???
Molecular Refractivity (MR)	105.019	???
Volume	371	???
Density	1.199	???
pKa	6.107	???
Check Acid	base	???
nHA	5	???
nHD	3	???
nRot	2	???
nRing	4	???
MaxRing	17	???
nHet	8	???
fChar	0	???
nRig	22	???
Flexibility	0.091	???
Stereo Centers	9	???
TPSA	94.83	???
logS	-5.27	???
logP	2.41	???
Medicinal Chemistry
QED	0.608	???
SAscore	5.004	???
SCscore	3.869	???
Fsp³	0.727	???
NPscore	1.682	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	3 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.876	???
MDCK Permeability	-2.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	---	???
Distribution
PPB	68.250%	???
VD	2.109	???
BBB Penetration	+++	???
Fu	18.943%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	-	???
Excretion
CL	1.685	???
T_1/2	0.973	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.789	???
IGC₅₀	1.114	???
LC₅₀FM	6.305	???
LC₅₀DM	7.486	???
Tox21 Pathway
NR-AR	+++	???
NR-AR-LBD	+++	???
NR-AhR	--	???
NR-Aromatase	-	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	---	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	--	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	3 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???